(7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine

C30H47N — CID 142232696

About (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine

(7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine (PubChem CID 142232696) has the molecular formula C30H47N and a molecular weight of 421.71 g/mol. Its IUPAC name is (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine.

Molecular Properties

• Compound Name: (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine
• PubChem CID: 142232696
• Molecular Formula: C30H47N
• Molecular Weight: 421.71 g/mol
• Exact Mass: 421.37
• IUPAC Name: (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine
• SMILES: C=C1CCCC/C1=C/C=C1\CCCC2(C)C([C@H](C)CCC/C(=N/C)C(C)(C)C)=CCC12
• InChI: InChI=1S/C30H47N/c1-22-12-8-9-14-24(22)17-18-25-15-11-21-30(6)26(19-20-27(25)30)23(2)13-10-16-28(31-7)29(3,4)5/h17-19,23,27H,1,8-16,20-21H2,2-7H3/b24-17-,25-18+,31-28-/t23-,27?,30?/m1/s1
• InChIKey: CZOFOBXWAYUIBC-FAUWNGLOSA-N
• XLogP: 9.03
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.71
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine?

The IUPAC name of (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine (CID 142232696) is (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine.

What is the SMILES notation for (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine?

The canonical SMILES for (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine is C=C1CCCC/C1=C/C=C1\CCCC2(C)C([C@H](C)CCC/C(=N/C)C(C)(C)C)=CCC12.

What is the InChIKey of (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine?

The InChIKey is CZOFOBXWAYUIBC-FAUWNGLOSA-N. The full InChI is InChI=1S/C30H47N/c1-22-12-8-9-14-24(22)17-18-25-15-11-21-30(6)26(19-20-27(25)30)23(2)13-10-16-28(31-7)29(3,4)5/h17-19,23,27H,1,8-16,20-21H2,2-7H3/b24-17-,25-18+,31-28-/t23-,27?,30?/m1/s1.

What are the key properties of (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine?

(7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine has a molecular weight of 421.71 g/mol, XLogP of 9.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine is sourced from PubChem (CID 142232696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).